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	hartrees
Energy at 0K	-266.916691
Energy at 298.15K	-266.923780
HF Energy	-266.916691
Nuclear repulsion energy	176.754616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3349	9.96
2	A'	3138	3028	18.56
3	A'	3072	2964	16.00
4	A'	3070	2962	7.70
5	A'	1786	1723	164.16
6	A'	1564	1509	9.80
7	A'	1517	1464	23.59
8	A'	1472	1420	13.67
9	A'	1408	1359	35.13
10	A'	1342	1294	1.98
11	A'	1142	1102	124.57
12	A'	1076	1039	165.72
13	A'	1014	978	7.81
14	A'	802	774	9.07
15	A'	606	584	15.41
16	A'	462	446	27.98
17	A'	252	243	2.79
18	A"	3140	3030	20.22
19	A"	3097	2988	1.44
20	A"	1563	1508	8.14
21	A"	1318	1272	0.16
22	A"	1147	1106	0.03
23	A"	836	807	19.24
24	A"	663	639	115.64
25	A"	528	509	31.97
26	A"	190	183	0.00
27	A"	32	31	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
C2	-0.609	-0.824	0.000
C3	0.481	-1.904	0.000
O4	-0.996	1.521	0.000
O5	1.192	0.841	0.000
H6	-1.260	-0.905	0.879
H7	-1.260	-0.905	-0.879
H8	0.036	-2.903	0.000
H9	1.119	-1.801	-0.883
H10	1.119	-1.801	0.883
H11	-0.560	2.419	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.5109	1.3836	1.2249	2.1230	2.1230	3.4633	2.7579	2.7579	1.9409
C2	1.5123		1.5347	2.3766	2.4531	1.0965	1.0965	2.1765	2.1724	2.1724	3.2430
C3	2.5109	1.5347		3.7299	2.8359	2.1912	2.1912	1.0938	1.0938	1.0938	4.4463
O4	1.3836	2.3766	3.7299		2.2910	2.5939	2.5939	4.5424	4.0355	4.0355	0.9978
O5	1.2249	2.4531	2.8359	2.2910		3.1362	3.1362	3.9188	2.7867	2.7867	2.3575
H6	2.1230	1.0965	2.1912	2.5939	3.1362		1.7574	2.5378	3.0925	2.5419	3.5086
H7	2.1230	1.0965	2.1912	2.5939	3.1362	1.7574		2.5378	2.5419	3.0925	3.5086
H8	3.4633	2.1765	1.0938	4.5424	3.9188	2.5378	2.5378		1.7796	1.7796	5.3547
H9	2.7579	2.1724	1.0938	4.0355	2.7867	3.0925	2.5419	1.7796		1.7654	4.6262
H10	2.7579	2.1724	1.0938	4.0355	2.7867	2.5419	3.0925	1.7796	1.7654		4.6262
H11	1.9409	3.2430	4.4463	0.9978	2.3575	3.5086	3.5086	5.3547	4.6262	4.6262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.980	C1	C2	H6	107.870
C1	C2	H7	107.870	C1	O4	H11	108.086
C2	C1	O4	110.228	C2	C1	O5	127.013
C2	C3	H8	110.676	C2	C3	H9	110.352
C2	C3	H10	110.352	C3	C2	H6	111.690
C3	C2	H7	111.690	O4	C1	O5	122.759
H6	C2	H7	106.519	H8	C3	H9	108.887
H8	C3	H10	108.887	H9	C3	H10	107.611

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: B3LYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.635
2	C	-0.485
3	C	-0.546
4	O	-0.556
5	O	-0.479
6	H	0.234
7	H	0.234
8	H	0.189
9	H	0.207
10	H	0.207
11	H	0.359

	x	y	z	Total
	-1.248	-0.086	0.000	1.250
CHELPG
AIM
ESP

	x	y	z
x	5.362	-0.126	0.000
y	-0.126	6.012	0.000
z	0.000	0.000	3.620

<r²>	124.712
(<r²>)^1/2	11.167

All results from a given calculation for CH3CH2COOH (Propanoic Acid)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)